2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 39725
• Molecular Formular: C11H6F3NO2S
• Molecular Mass: 273.2310496
• Monoisotopic Mass: 273.0071341
• SMILES: c1(nc(sc1)c1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)
• InChIKey: OMMDRDBAUFWKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 3-(4-Carboxy-1,3-thiazol-2-yl)benzotrifluoride; 2-[3-(Trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD00142039
• PubChem SID: 161003032
• PubChem CID: 2777718

CALCULATED PROPERTIES

• Acid pKa: 3.1769288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2766321
• LogD (pH = 7.4): 0.12822694
• Log P: 3.5780907
• Molar Refractivity: 69.2259 cm^3
• Polarizability: 22.023544 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C; 200 - 202 °C; 200-202°C
• Hydrophobicity(logP): 3.983

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%